CID 205059

17266-45-4

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
C1=CC2=C(C=C1Br)C(=CS2)CC(=O)O
InChI
InChI=1S/C10H7BrO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKey
ZCOAKUJOOQOKHY-UHFFFAOYSA-N
Compound name
2-(5-bromo-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

269.935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 143.8
[M+Na]+ 292.92422 158.2
[M-H]- 268.92772 151.0
[M+NH4]+ 287.96882 167.2
[M+K]+ 308.89816 146.1
[M+H-H2O]+ 252.93226 145.5
[M+HCOO]- 314.93320 161.1
[M+CH3COO]- 328.94885 189.1
[M+Na-2H]- 290.90967 148.9
[M]+ 269.93445 166.5
[M]- 269.93555 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe